FMO DATABASE

FMODB ID: 1755Z

Calculation Name: 5JK7-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JK7

Chain ID: F

ChEMBL ID:

UniProt ID: Q9Y4B6

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-455492.014339
FMO2-HF: Nuclear repulsion	424780.463425
FMO2-HF: Total energy	-30711.550914
FMO2-MP2: Total energy	-30802.996086

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(F:1:MET)

Summations of interaction energy for fragment #1(F:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
7.547	0.258	0.604	7.367	-0.681	0.001

Interaction energy analysis for fragmet #1(F:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : 0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	F	3	GLN	0	-0.066	-0.015	2.616	8.485	1.196	0.604	7.367	-0.681	0.001
4	F	4	ALA	0	0.000	0.009	6.490	-0.157	-0.157	0.000	0.000	0.000	0.000
5	F	5	PRO	0	-0.027	-0.024	9.602	0.084	0.084	0.000	0.000	0.000	0.000
6	F	6	GLU	-1	-0.914	-0.950	12.275	-0.430	-0.430	0.000	0.000	0.000	0.000
7	F	7	ASP	-1	-0.845	-0.915	15.293	-0.479	-0.479	0.000	0.000	0.000	0.000
8	F	8	GLN	0	-0.073	-0.042	18.407	0.077	0.077	0.000	0.000	0.000	0.000
9	F	9	GLY	0	-0.009	0.006	20.895	0.021	0.021	0.000	0.000	0.000	0.000
10	F	10	PRO	0	-0.068	-0.046	22.714	0.021	0.021	0.000	0.000	0.000	0.000
11	F	11	GLN	0	-0.013	-0.006	22.929	-0.023	-0.023	0.000	0.000	0.000	0.000
12	F	12	ARG	1	0.832	0.899	24.128	0.336	0.336	0.000	0.000	0.000	0.000
13	F	13	GLU	-1	-0.790	-0.888	28.018	-0.257	-0.257	0.000	0.000	0.000	0.000
14	F	14	PRO	0	-0.004	0.006	31.566	0.008	0.008	0.000	0.000	0.000	0.000
15	F	15	TYR	0	-0.023	-0.027	29.614	0.002	0.002	0.000	0.000	0.000	0.000
16	F	16	ASN	0	-0.024	-0.028	34.184	-0.008	-0.008	0.000	0.000	0.000	0.000
17	F	17	GLU	-1	-0.934	-0.969	37.520	-0.124	-0.124	0.000	0.000	0.000	0.000
18	F	18	TRP	0	-0.002	0.008	30.165	-0.003	-0.003	0.000	0.000	0.000	0.000
19	F	19	THR	0	-0.001	-0.018	33.937	-0.003	-0.003	0.000	0.000	0.000	0.000
20	F	20	LEU	0	-0.022	-0.010	35.720	0.002	0.002	0.000	0.000	0.000	0.000
21	F	21	GLU	-1	-0.949	-0.963	38.186	-0.140	-0.140	0.000	0.000	0.000	0.000
22	F	22	LEU	0	0.028	0.015	32.747	0.002	0.002	0.000	0.000	0.000	0.000
23	F	23	LEU	0	-0.033	-0.012	37.012	0.001	0.001	0.000	0.000	0.000	0.000
24	F	24	GLU	-1	-0.770	-0.884	39.212	-0.122	-0.122	0.000	0.000	0.000	0.000
25	F	25	GLU	-1	-0.940	-0.951	35.920	-0.169	-0.169	0.000	0.000	0.000	0.000
26	F	26	LEU	0	-0.001	0.014	35.066	0.005	0.005	0.000	0.000	0.000	0.000
27	F	27	LYS	1	0.799	0.877	38.446	0.133	0.133	0.000	0.000	0.000	0.000
28	F	28	SER	0	-0.079	-0.044	41.518	0.007	0.007	0.000	0.000	0.000	0.000
29	F	29	GLU	-1	-0.765	-0.859	37.539	-0.136	-0.136	0.000	0.000	0.000	0.000
30	F	30	ALA	0	0.002	-0.004	40.175	0.003	0.003	0.000	0.000	0.000	0.000
31	F	31	VAL	0	-0.007	-0.023	41.348	0.005	0.005	0.000	0.000	0.000	0.000
32	F	32	ARG	1	0.803	0.903	40.634	0.135	0.135	0.000	0.000	0.000	0.000
33	F	33	HIS	1	0.791	0.888	39.948	0.134	0.134	0.000	0.000	0.000	0.000
34	F	34	PHE	0	0.006	0.010	38.965	0.003	0.003	0.000	0.000	0.000	0.000
35	F	35	PRO	0	0.026	0.014	44.978	0.002	0.002	0.000	0.000	0.000	0.000
36	F	36	ARG	1	1.020	0.994	47.897	0.094	0.094	0.000	0.000	0.000	0.000
37	F	37	ILE	0	0.013	0.012	48.923	-0.002	-0.002	0.000	0.000	0.000	0.000
38	F	38	TRP	0	0.021	0.012	41.682	0.000	0.000	0.000	0.000	0.000	0.000
39	F	39	LEU	0	0.013	0.004	42.694	-0.003	-0.003	0.000	0.000	0.000	0.000
40	F	40	HIS	0	-0.026	-0.003	45.471	-0.006	-0.006	0.000	0.000	0.000	0.000
41	F	41	ASN	0	0.011	-0.006	47.952	0.000	0.000	0.000	0.000	0.000	0.000
42	F	42	LEU	0	-0.022	-0.001	41.660	-0.001	-0.001	0.000	0.000	0.000	0.000
43	F	43	GLY	0	0.018	0.007	44.035	-0.005	-0.005	0.000	0.000	0.000	0.000
44	F	44	GLN	0	-0.011	-0.012	45.065	0.000	0.000	0.000	0.000	0.000	0.000
45	F	45	HIS	0	-0.055	-0.018	44.408	0.000	0.000	0.000	0.000	0.000	0.000
46	F	46	ILE	0	-0.041	0.006	39.414	-0.002	-0.002	0.000	0.000	0.000	0.000
47	F	47	TYR	0	-0.053	-0.046	42.898	-0.001	-0.001	0.000	0.000	0.000	0.000
48	F	48	GLU	-1	-0.841	-0.943	45.437	-0.102	-0.102	0.000	0.000	0.000	0.000
49	F	49	THR	0	-0.112	-0.075	42.968	-0.001	-0.001	0.000	0.000	0.000	0.000
50	F	50	TYR	0	-0.051	-0.011	36.738	-0.010	-0.010	0.000	0.000	0.000	0.000
51	F	51	GLY	0	0.016	0.024	42.223	-0.002	-0.002	0.000	0.000	0.000	0.000
52	F	52	ASP	-1	-0.893	-0.919	43.751	-0.121	-0.121	0.000	0.000	0.000	0.000
53	F	53	THR	0	-0.029	-0.030	40.153	-0.004	-0.004	0.000	0.000	0.000	0.000
54	F	54	TRP	0	0.037	0.010	36.672	-0.003	-0.003	0.000	0.000	0.000	0.000
55	F	55	ALA	0	0.069	0.039	35.534	-0.005	-0.005	0.000	0.000	0.000	0.000
56	F	56	GLY	0	0.045	0.018	36.575	-0.005	-0.005	0.000	0.000	0.000	0.000
57	F	57	VAL	0	-0.002	-0.003	37.582	0.000	0.000	0.000	0.000	0.000	0.000
58	F	58	GLU	-1	-0.851	-0.923	32.543	-0.227	-0.227	0.000	0.000	0.000	0.000
59	F	59	ALA	0	-0.025	-0.001	34.147	-0.010	-0.010	0.000	0.000	0.000	0.000
60	F	60	ILE	0	0.009	-0.002	35.972	-0.002	-0.002	0.000	0.000	0.000	0.000
61	F	61	ILE	0	0.009	0.010	33.117	0.000	0.000	0.000	0.000	0.000	0.000
62	F	62	ARG	1	0.954	0.975	27.405	0.275	0.275	0.000	0.000	0.000	0.000
63	F	63	ILE	0	0.011	0.006	33.236	-0.002	-0.002	0.000	0.000	0.000	0.000
64	F	64	LEU	0	-0.004	-0.003	36.118	0.003	0.003	0.000	0.000	0.000	0.000
65	F	65	GLN	0	0.043	0.019	30.708	0.010	0.010	0.000	0.000	0.000	0.000
66	F	66	GLN	0	-0.037	-0.025	30.684	-0.010	-0.010	0.000	0.000	0.000	0.000
67	F	67	LEU	0	-0.009	0.004	32.934	0.004	0.004	0.000	0.000	0.000	0.000
68	F	68	LEU	0	0.001	0.004	34.911	0.007	0.007	0.000	0.000	0.000	0.000
69	F	69	PHE	0	-0.016	-0.002	27.175	0.000	0.000	0.000	0.000	0.000	0.000
70	F	70	ILE	0	-0.004	-0.014	32.378	0.001	0.001	0.000	0.000	0.000	0.000
71	F	71	HIS	0	-0.032	-0.017	34.241	0.010	0.010	0.000	0.000	0.000	0.000
72	F	72	PHE	0	-0.009	-0.010	29.348	0.003	0.003	0.000	0.000	0.000	0.000
73	F	73	ARG	1	0.886	0.952	26.359	0.241	0.241	0.000	0.000	0.000	0.000
74	F	74	ILE	0	-0.033	0.008	33.307	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:1:MET)